8TAP

Sequence specific (AATT) orientation of netropsin molecules at a unique minor groove binding site (position2) within a self-assembled 3D DNA lattice (4x6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 32
Unit cell lengths	68.640, 68.640, 56.538
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.320 - 3.110
R-factor	0.2093
Rwork	0.207
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.920
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.150
High resolution limit [Å]	3.100	8.400	3.100
Rmerge	0.081	0.059	1.024
Rmeas	0.086	0.062	1.112
Rpim	0.027	0.019	0.414
Total number of observations	44258
Number of reflections	4797	275	142
<I/σ(I)>	5.2
Completeness [%]	89.4	100	52
Redundancy	9.2	10.5	5.8
CC(1/2)	0.982	0.999	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5 mL of 0.05 M Na Cacodylate pH 6.0 with 10 mM MgCl2, 2.5 mM spermidine, and 2.5 M NaCl was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock.